4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile

C18H22N2O3 — CID 67996495

IUPAC4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
SMILESC[C@@H](c1ccc(C#N)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H22N2O3/c1-13(15-4-2-14(12-19)3-5-15)20-11-10-18(23-17(20)22)8-6-16(21)7-9-18/h2-5,13,16,21H,6-11H2,1H3/t13-,16?,18?/m0/s1
InChIKeyUDBFVQJIVLDHQY-BELGNNRLSA-N
MW314.38 g/mol
LogP3.14
Rot. Bonds2

About 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile

4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile (PubChem CID 67996495) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
PubChem CID67996495
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
SMILESC[C@@H](c1ccc(C#N)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H22N2O3/c1-13(15-4-2-14(12-19)3-5-15)20-11-10-18(23-17(20)22)8-6-16(21)7-9-18/h2-5,13,16,21H,6-11H2,1H3/t13-,16?,18?/m0/s1
InChIKeyUDBFVQJIVLDHQY-BELGNNRLSA-N
XLogP3.14
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile (CID 67996495) is 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile is C[C@@H](c1ccc(C#N)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
The InChIKey is UDBFVQJIVLDHQY-BELGNNRLSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(15-4-2-14(12-19)3-5-15)20-11-10-18(23-17(20)22)8-6-16(21)7-9-18/h2-5,13,16,21H,6-11H2,1H3/t13-,16?,18?/m0/s1.
What are the key properties of 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile?
4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile has a molecular weight of 314.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(9-hydroxy-2-oxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile is sourced from PubChem (CID 67996495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).